REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b8e_1_D DATA FIRST_RESID 28 DATA SEQUENCE TGGSWFKILL FYVIFYGCLA GIFIGTIQVM LLTISEFKPT YQDRVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.900 174.700 0.333 0.000 1.109 28 T CA 0.000 62.297 62.100 0.329 0.000 1.349 28 T CB 0.000 69.155 68.868 0.479 0.000 0.612 29 G N -0.350 108.670 108.800 0.366 0.000 2.226 29 G HA2 0.446 4.406 3.960 0.000 0.000 0.257 29 G HA3 0.446 4.406 3.960 0.000 0.000 0.257 29 G C 0.488 175.600 174.900 0.353 0.000 1.732 29 G CA 0.054 45.298 45.100 0.240 0.000 0.914 29 G HN 0.313 nan 8.290 nan 0.000 0.742 30 G N 0.360 109.288 108.800 0.214 0.000 2.404 30 G HA2 0.124 4.084 3.960 0.000 0.000 0.214 30 G HA3 0.124 4.084 3.960 0.000 0.000 0.214 30 G C 1.369 176.483 174.900 0.356 0.000 1.189 30 G CA 1.398 46.629 45.100 0.219 0.000 0.789 30 G HN 1.213 nan 8.290 nan 0.000 0.533 31 S N 0.407 116.319 115.700 0.353 0.000 3.456 31 S HA 0.086 4.556 4.470 0.000 0.000 0.229 31 S C 0.781 175.640 174.600 0.430 0.000 1.416 31 S CA -0.588 57.898 58.200 0.477 0.000 1.197 31 S CB -0.327 62.932 63.200 0.099 0.000 1.201 31 S HN 0.515 nan 8.310 nan 0.000 0.479 32 W N 1.732 123.264 121.300 0.387 0.000 2.388 32 W HA -0.110 4.550 4.660 0.000 0.000 0.294 32 W C 1.651 178.364 176.519 0.324 0.000 1.212 32 W CA 1.026 58.505 57.345 0.223 0.000 1.271 32 W CB -0.265 29.249 29.460 0.089 0.000 1.126 32 W HN 0.671 nan 8.180 nan 0.000 0.535 33 F N -0.213 119.900 119.950 0.271 0.000 2.051 33 F HA -0.219 4.308 4.527 0.000 0.000 0.296 33 F C 2.198 178.076 175.800 0.129 0.000 1.122 33 F CA 0.754 58.870 58.000 0.193 0.000 1.201 33 F CB -1.272 37.813 39.000 0.142 0.000 0.978 33 F HN -0.323 nan 8.300 nan 0.000 0.472 34 K N 1.670 121.990 120.400 -0.134 0.000 2.015 34 K HA -0.190 4.130 4.320 0.000 0.000 0.216 34 K C 2.057 178.660 176.600 0.004 0.000 1.052 34 K CA 1.464 57.651 56.287 -0.167 0.000 0.937 34 K CB -1.163 31.136 32.500 -0.334 0.000 0.719 34 K HN 0.370 nan 8.250 nan 0.000 0.446 35 I N 0.856 121.390 120.570 -0.060 0.000 2.502 35 I HA -0.234 3.936 4.170 0.000 0.000 0.258 35 I C 2.261 178.348 176.117 -0.049 0.000 1.172 35 I CA 1.082 62.310 61.300 -0.119 0.000 1.430 35 I CB -0.620 37.188 38.000 -0.320 0.000 1.086 35 I HN 0.155 nan 8.210 nan 0.000 0.440 36 L N 0.357 121.614 121.223 0.057 0.000 2.433 36 L HA 0.041 4.381 4.340 0.000 0.000 0.200 36 L C 1.763 178.776 176.870 0.238 0.000 1.059 36 L CA 0.263 55.180 54.840 0.128 0.000 0.835 36 L CB -0.025 42.155 42.059 0.202 0.000 1.076 36 L HN 0.145 nan 8.230 nan 0.000 0.481 37 L N -1.803 119.559 121.223 0.232 0.000 2.762 37 L HA 0.106 4.446 4.340 0.000 0.000 0.250 37 L C 0.970 177.990 176.870 0.249 0.000 1.160 37 L CA 1.195 56.162 54.840 0.212 0.000 0.951 37 L CB -0.863 41.306 42.059 0.183 0.000 1.148 37 L HN 0.254 nan 8.230 nan 0.000 0.424 38 F N -2.252 117.792 119.950 0.157 0.000 2.819 38 F HA 0.250 4.777 4.527 0.000 0.000 0.325 38 F C 1.510 177.489 175.800 0.298 0.000 1.041 38 F CA -0.228 57.874 58.000 0.171 0.000 1.184 38 F CB 0.255 39.325 39.000 0.117 0.000 1.019 38 F HN -0.035 nan 8.300 nan 0.000 0.590 39 Y N 0.804 121.176 120.300 0.121 0.000 2.509 39 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 39 Y C 2.417 178.458 175.900 0.235 0.000 1.133 39 Y CA 1.472 59.688 58.100 0.194 0.000 1.283 39 Y CB -0.399 38.156 38.460 0.158 0.000 1.001 39 Y HN 0.079 nan 8.280 nan 0.000 0.555 40 V N -2.929 117.102 119.914 0.196 0.000 2.346 40 V HA -0.161 3.959 4.120 0.000 0.000 0.244 40 V C 2.111 178.240 176.094 0.058 0.000 1.037 40 V CA 1.164 63.541 62.300 0.127 0.000 1.029 40 V CB -0.859 31.018 31.823 0.090 0.000 0.663 40 V HN 0.101 nan 8.190 nan 0.000 0.454 41 I N 0.270 120.813 120.570 -0.044 0.000 2.248 41 I HA -0.194 3.976 4.170 0.000 0.000 0.248 41 I C 2.449 178.462 176.117 -0.173 0.000 1.107 41 I CA 1.761 62.985 61.300 -0.127 0.000 1.373 41 I CB -1.630 36.244 38.000 -0.210 0.000 1.055 41 I HN 0.436 nan 8.210 nan 0.000 0.418 42 F N 1.358 121.053 119.950 -0.425 0.000 2.039 42 F HA -0.251 4.277 4.527 0.000 0.000 0.294 42 F C 2.580 178.226 175.800 -0.255 0.000 1.130 42 F CA 1.551 59.306 58.000 -0.408 0.000 1.189 42 F CB -0.904 37.785 39.000 -0.520 0.000 0.983 42 F HN -0.054 nan 8.300 nan 0.000 0.471 43 Y N 0.673 120.847 120.300 -0.210 0.000 2.384 43 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 43 Y C 2.561 178.343 175.900 -0.198 0.000 1.152 43 Y CA 1.187 59.149 58.100 -0.231 0.000 1.258 43 Y CB -1.127 37.299 38.460 -0.057 0.000 0.979 43 Y HN 0.206 nan 8.280 nan 0.000 0.549 44 G N -1.623 107.155 108.800 -0.037 0.000 2.404 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 44 G C 1.632 176.471 174.900 -0.102 0.000 1.189 44 G CA 0.923 45.998 45.100 -0.041 0.000 0.796 44 G HN 0.437 nan 8.290 nan 0.000 0.532 45 C N 0.641 119.841 119.300 -0.165 0.000 2.432 45 C HA 0.203 4.663 4.460 0.000 0.000 0.282 45 C C 2.695 177.551 174.990 -0.223 0.000 1.388 45 C CA 0.005 58.922 59.018 -0.168 0.000 1.777 45 C CB -0.988 26.651 27.740 -0.170 0.000 1.882 45 C HN 0.355 nan 8.230 nan 0.000 0.520 46 L N 0.607 121.618 121.223 -0.352 0.000 2.179 46 L HA -0.050 4.290 4.340 0.000 0.000 0.208 46 L C 2.801 179.582 176.870 -0.148 0.000 1.096 46 L CA 1.441 56.057 54.840 -0.373 0.000 0.779 46 L CB -0.697 40.969 42.059 -0.654 0.000 0.922 46 L HN 0.344 nan 8.230 nan 0.000 0.443 47 A N 0.164 122.933 122.820 -0.085 0.000 1.854 47 A HA -0.054 4.266 4.320 0.000 0.000 0.214 47 A C 2.330 179.953 177.584 0.064 0.000 1.192 47 A CA 1.416 53.488 52.037 0.057 0.000 0.611 47 A CB -1.208 17.823 19.000 0.052 0.000 0.832 47 A HN 0.399 nan 8.150 nan 0.000 0.442 48 G N 0.589 109.385 108.800 -0.006 0.000 2.631 48 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 48 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 48 G C 1.314 176.200 174.900 -0.023 0.000 1.214 48 G CA 1.396 46.483 45.100 -0.021 0.000 0.785 48 G HN 0.358 nan 8.290 nan 0.000 0.596 49 I N 0.400 120.953 120.570 -0.028 0.000 2.530 49 I HA -0.063 4.107 4.170 0.000 0.000 0.257 49 I C 2.271 178.406 176.117 0.028 0.000 1.179 49 I CA 0.561 61.848 61.300 -0.021 0.000 1.440 49 I CB -1.121 36.852 38.000 -0.045 0.000 1.087 49 I HN 0.213 nan 8.210 nan 0.000 0.440 50 F N 1.510 121.406 119.950 -0.090 0.000 2.123 50 F HA -0.037 4.490 4.527 0.000 0.000 0.289 50 F C 2.364 178.133 175.800 -0.052 0.000 1.099 50 F CA 1.249 59.204 58.000 -0.075 0.000 1.234 50 F CB -0.380 38.572 39.000 -0.081 0.000 1.034 50 F HN -0.181 nan 8.300 nan 0.000 0.479 51 I N 1.277 121.608 120.570 -0.399 0.000 2.208 51 I HA -0.201 3.969 4.170 0.000 0.000 0.245 51 I C 2.741 178.676 176.117 -0.305 0.000 1.097 51 I CA 1.554 62.576 61.300 -0.464 0.000 1.363 51 I CB -2.084 35.803 38.000 -0.190 0.000 1.051 51 I HN 0.350 nan 8.210 nan 0.000 0.413 52 G N 0.930 109.624 108.800 -0.176 0.000 2.631 52 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 52 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 52 G C 1.591 176.407 174.900 -0.139 0.000 1.214 52 G CA 2.274 47.302 45.100 -0.121 0.000 0.785 52 G HN 0.410 nan 8.290 nan 0.000 0.596 53 T N 1.785 116.254 114.554 -0.141 0.000 2.565 53 T HA -0.231 4.120 4.350 0.000 0.000 0.265 53 T C 2.271 176.874 174.700 -0.161 0.000 1.082 53 T CA 1.487 63.515 62.100 -0.121 0.000 1.173 53 T CB -0.352 68.465 68.868 -0.086 0.000 0.864 53 T HN 0.089 nan 8.240 nan 0.000 0.425 54 I N 1.943 122.344 120.570 -0.282 0.000 2.091 54 I HA -0.237 3.933 4.170 0.000 0.000 0.240 54 I C 2.829 178.846 176.117 -0.168 0.000 1.046 54 I CA 1.730 62.870 61.300 -0.268 0.000 1.306 54 I CB -1.282 36.448 38.000 -0.450 0.000 1.018 54 I HN 0.389 nan 8.210 nan 0.000 0.404 55 Q N 0.269 119.970 119.800 -0.165 0.000 1.975 55 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 55 Q C 1.970 177.924 176.000 -0.077 0.000 0.990 55 Q CA 2.063 57.803 55.803 -0.104 0.000 0.845 55 Q CB -0.957 27.725 28.738 -0.093 0.000 0.913 55 Q HN 0.603 nan 8.270 nan 0.000 0.420 56 V N -0.927 118.941 119.914 -0.077 0.000 3.593 56 V HA -0.068 4.052 4.120 0.000 0.000 0.275 56 V C 1.411 177.473 176.094 -0.054 0.000 1.237 56 V CA 1.172 63.438 62.300 -0.057 0.000 1.194 56 V CB -1.010 30.782 31.823 -0.051 0.000 0.949 56 V HN 0.373 nan 8.190 nan 0.000 0.467 57 M N -1.434 118.129 119.600 -0.061 0.000 2.669 57 M HA 0.406 4.886 4.480 0.000 0.000 0.248 57 M C 1.558 177.831 176.300 -0.045 0.000 1.382 57 M CA 1.136 56.404 55.300 -0.052 0.000 1.158 57 M CB -0.434 32.130 32.600 -0.059 0.000 1.371 57 M HN 0.060 nan 8.290 nan 0.000 0.540 58 L N 1.003 122.197 121.223 -0.048 0.000 2.046 58 L HA 0.039 4.379 4.340 0.000 0.000 0.208 58 L C 0.874 177.729 176.870 -0.025 0.000 1.077 58 L CA 0.897 55.717 54.840 -0.032 0.000 0.747 58 L CB -0.510 41.530 42.059 -0.032 0.000 0.896 58 L HN 0.332 nan 8.230 nan 0.000 0.432 59 L N 1.269 122.475 121.223 -0.029 0.000 2.752 59 L HA -0.009 4.331 4.340 0.000 0.000 0.251 59 L C -0.338 176.515 176.870 -0.028 0.000 1.436 59 L CA 0.326 55.151 54.840 -0.025 0.000 1.181 59 L CB -1.433 40.611 42.059 -0.025 0.000 1.414 59 L HN 0.343 nan 8.230 nan 0.000 0.448 60 T N -0.912 113.623 114.554 -0.031 0.000 2.644 60 T HA 0.020 4.370 4.350 0.000 0.000 0.239 60 T C 0.529 175.212 174.700 -0.029 0.000 1.834 60 T CA -0.530 61.548 62.100 -0.035 0.000 0.999 60 T CB 0.174 69.023 68.868 -0.032 0.000 2.249 60 T HN 0.147 nan 8.240 nan 0.000 0.453 61 I N -1.820 118.735 120.570 -0.024 0.000 4.205 61 I HA -0.242 3.928 4.170 0.000 0.000 0.094 61 I C 0.471 176.607 176.117 0.031 0.000 0.521 61 I CA 1.986 63.282 61.300 -0.007 0.000 1.179 61 I CB -2.036 35.948 38.000 -0.027 0.000 1.046 61 I HN 0.739 nan 8.210 nan 0.000 0.179 62 S N 1.907 117.606 115.700 -0.000 0.000 2.745 62 S HA 0.263 4.733 4.470 0.000 0.000 0.283 62 S C 1.051 175.588 174.600 -0.105 0.000 1.170 62 S CA -0.233 57.961 58.200 -0.010 0.000 1.119 62 S CB 1.946 65.173 63.200 0.045 0.000 1.035 62 S HN 0.411 nan 8.310 nan 0.000 0.483 63 E N 2.861 122.897 120.200 -0.273 0.000 2.136 63 E HA -0.230 4.120 4.350 0.000 0.000 0.202 63 E C 0.612 176.986 176.600 -0.376 0.000 1.019 63 E CA 2.114 58.230 56.400 -0.474 0.000 0.819 63 E CB -0.406 28.743 29.700 -0.919 0.000 0.739 63 E HN 0.764 nan 8.360 nan 0.000 0.458 64 F N -1.873 118.082 119.950 0.009 0.000 2.961 64 F HA 0.470 4.997 4.527 0.000 0.000 0.424 64 F C -0.373 175.432 175.800 0.008 0.000 0.965 64 F CA -0.522 57.481 58.000 0.005 0.000 0.868 64 F CB 0.057 39.056 39.000 -0.001 0.000 1.461 64 F HN 0.041 nan 8.300 nan 0.000 0.535 65 K N 2.260 122.891 120.400 0.384 0.000 2.632 65 K HA 0.310 4.630 4.320 0.000 0.000 0.308 65 K C -3.178 173.509 176.600 0.146 0.000 1.233 65 K CA -0.052 56.403 56.287 0.280 0.000 1.122 65 K CB 0.884 33.571 32.500 0.311 0.000 1.414 65 K HN -0.060 nan 8.250 nan 0.000 0.436 66 P HA 0.266 nan 4.420 nan 0.000 0.203 66 P C -0.882 176.214 177.300 -0.340 0.000 1.106 66 P CA 0.657 63.666 63.100 -0.152 0.000 0.918 66 P CB 0.479 32.138 31.700 -0.069 0.000 0.754 67 T N -1.044 113.258 114.554 -0.421 0.000 0.542 67 T HA -0.076 4.274 4.350 0.000 0.000 0.774 67 T C -1.635 172.542 174.700 -0.872 0.000 0.992 67 T CA -0.209 61.678 62.100 -0.354 0.000 4.076 67 T CB -1.443 67.319 68.868 -0.177 0.000 2.302 67 T HN 0.074 nan 8.240 nan 0.000 0.398 68 Y N 1.420 121.725 120.300 0.008 0.000 2.553 68 Y HA 0.523 5.073 4.550 0.000 0.000 0.347 68 Y C 0.466 176.369 175.900 0.005 0.000 1.019 68 Y CA -1.414 56.689 58.100 0.004 0.000 1.032 68 Y CB 0.960 39.420 38.460 0.000 0.000 1.284 68 Y HN 0.522 nan 8.280 nan 0.000 0.466 69 Q N 2.588 122.467 119.800 0.131 0.000 3.049 69 Q HA -0.165 4.175 4.340 0.000 0.000 0.398 69 Q C -1.169 174.869 176.000 0.063 0.000 1.264 69 Q CA 1.491 57.339 55.803 0.076 0.000 1.025 69 Q CB -0.053 28.730 28.738 0.074 0.000 1.263 69 Q HN 0.746 nan 8.270 nan 0.000 0.552 70 D N 0.984 121.407 120.400 0.038 0.000 2.417 70 D HA 0.011 4.651 4.640 0.000 0.000 0.144 70 D C -0.984 175.328 176.300 0.020 0.000 0.782 70 D CA -0.357 53.661 54.000 0.030 0.000 1.160 70 D CB 0.459 41.281 40.800 0.036 0.000 5.056 70 D HN 0.406 nan 8.370 nan 0.000 0.579 71 R N 0.789 121.298 120.500 0.016 0.000 2.562 71 R HA 0.674 5.014 4.340 0.000 0.000 0.298 71 R C -0.045 176.261 176.300 0.010 0.000 0.961 71 R CA -0.847 55.260 56.100 0.011 0.000 0.881 71 R CB 2.029 32.335 30.300 0.009 0.000 1.159 71 R HN 0.076 nan 8.270 nan 0.000 0.450 72 V N 1.853 121.771 119.914 0.008 0.000 2.963 72 V HA 0.455 4.575 4.120 0.000 0.000 0.306 72 V C 0.582 176.680 176.094 0.006 0.000 1.077 72 V CA -0.088 62.216 62.300 0.007 0.000 1.124 72 V CB 1.060 32.886 31.823 0.006 0.000 0.987 72 V HN 0.959 nan 8.190 nan 0.000 0.487 73 A N 0.000 122.824 122.820 0.006 0.000 2.254 73 A HA 0.000 4.320 4.320 0.000 0.000 0.244 73 A CA 0.000 52.040 52.037 0.006 0.000 0.836 73 A CB 0.000 19.004 19.000 0.006 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486